8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide

C24H26FN3O4S — CID 57330363

IUPAC8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESC=CCN1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C
InChIInChI=1S/C24H26FN3O4S/c1-5-10-27-11-12-28(33(4,30)31)20-14-21-19(13-18(20)15(27)2)22(24(29)26-3)23(32-21)16-6-8-17(25)9-7-16/h5-9,13-15H,1,10-12H2,2-4H3,(H,26,29)
InChIKeyHVRQUPGEJWYOLT-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.93
Rot. Bonds5

About 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide

8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide (PubChem CID 57330363) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
PubChem CID57330363
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
SMILESC=CCN1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C
InChIInChI=1S/C24H26FN3O4S/c1-5-10-27-11-12-28(33(4,30)31)20-14-21-19(13-18(20)15(27)2)22(24(29)26-3)23(32-21)16-6-8-17(25)9-7-16/h5-9,13-15H,1,10-12H2,2-4H3,(H,26,29)
InChIKeyHVRQUPGEJWYOLT-UHFFFAOYSA-N
XLogP3.93
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3-oxo-4-prop-2-enyl-2,5-dihydrofuro[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330420
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
1-[4-cyclopropyl-8-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepin-7-yl]-N-methylethenamine
CID 121481087
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57331113
(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-3-[[(S)-methylsulfinyl]methyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801041
5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 88981652
N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide (CID 57330363) is 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide is C=CCN1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C1C.
What is the InChIKey of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide?
The InChIKey is HVRQUPGEJWYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-5-10-27-11-12-28(33(4,30)31)20-14-21-19(13-18(20)15(27)2)22(24(29)26-3)23(32-21)16-6-8-17(25)9-7-16/h5-9,13-15H,1,10-12H2,2-4H3,(H,26,29).
What are the key properties of 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide?
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide is sourced from PubChem (CID 57330363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).